N-[(2S)-4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide

C21H22N2O3 — CID 93121227

IUPACN-[(2S)-4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3ccccc3)cc2CN(CC2CC2)C1=O
InChIInChI=1S/C21H22N2O3/c1-14-21(25)23(12-15-7-8-15)13-17-11-18(9-10-19(17)26-14)22-20(24)16-5-3-2-4-6-16/h2-6,9-11,14-15H,7-8,12-13H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyGVRYMLQHTCGACI-AWEZNQCLSA-N
MW350.42 g/mol
LogP3.46
Rot. Bonds4

About N-[(2S)-4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide

N-[(2S)-4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide (PubChem CID 93121227) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[(2S)-4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
PubChem CID93121227
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-[(2S)-4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3ccccc3)cc2CN(CC2CC2)C1=O
InChIInChI=1S/C21H22N2O3/c1-14-21(25)23(12-15-7-8-15)13-17-11-18(9-10-19(17)26-14)22-20(24)16-5-3-2-4-6-16/h2-6,9-11,14-15H,7-8,12-13H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyGVRYMLQHTCGACI-AWEZNQCLSA-N
XLogP3.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]pyridine-3-carboxamide
CID 42801602
N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
CID 93121305
4-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121347
3-methoxy-N-[(2S)-2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121261
(2R)-N-[(2S)-4-benzyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93120399
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
CID 93121582
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide
CID 93121602
3,4-dichloro-N-[(2R)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121318
N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
CID 93124343
N-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-1,3-benzodioxole-5-carboxamide
CID 93121507
7-amino-4-(cyclohexylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one
CID 46743664
(2R)-N-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93121006

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide?
The IUPAC name of N-[(2S)-4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide (CID 93121227) is N-[(2S)-4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide.
What is the SMILES notation for N-[(2S)-4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide?
The canonical SMILES for N-[(2S)-4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide is C[C@@H]1Oc2ccc(NC(=O)c3ccccc3)cc2CN(CC2CC2)C1=O.
What is the InChIKey of N-[(2S)-4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide?
The InChIKey is GVRYMLQHTCGACI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14-21(25)23(12-15-7-8-15)13-17-11-18(9-10-19(17)26-14)22-20(24)16-5-3-2-4-6-16/h2-6,9-11,14-15H,7-8,12-13H2,1H3,(H,22,24)/t14-/m0/s1.
What are the key properties of N-[(2S)-4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide?
N-[(2S)-4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide has a molecular weight of 350.42 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide is sourced from PubChem (CID 93121227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).